Citation: YAN Guang-jing, WANG Chun-bo, ZHANG Yue, CHEN Liang. Influence of H₂O on the adsorption of SO₂ on CaO (001) surface: A DFT study[J]. Journal of Fuel Chemistry and Technology, ;2019, 47(10): 1163-1172. shu

Influence of H₂O on the adsorption of SO₂ on CaO (001) surface: A DFT study

School of Energy, Power Engineering and Mechanical Engineering, North China Electric Power University, Baoding 071003, China

Corresponding author: YAN Guang-jing, 1532828742@qq.com
Received Date: 21 May 2019
Revised Date: 17 July 2019

Fund Project: The project was supported by the National Natural Science Foudation of China (51976059)the National Natural Science Foudation of China 51976059

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The influence of H₂O on the adsorption of SO₂ on CaO (001) surface was investigated by density functional theory (DFT). The results indicate that H₂O can have an effect on the adsorption geometries for SO₂ on the CaO (001) surface. When SO₂ is adsorbed to the CaO surface near a water group of different forms (viz., -H₂O, -H, -OH and -H & -OH), the H group makes the adsorption energy 90 kJ/mol higher with the sulfur p-orbital shifting downward, whereas other groups have little effect on the adsorption energy. When SO₂ is adsorbs to the -OH surface and -H & -OH surface, bisulfite-like structures are formed, with lower adsorption energies and tending to form more stable structures as intermediates. When SO₂ adsorbs to the -H₂O surface, bisulfite-like structure is formed and the H₂O group decomposes to Ca(OH)₂ like-structure on the CaO surface; the new H groups mainly bond the bisulfite and make adsorption energy 45 kJ/mol higher.
- density functional theory,
- H₂O,
- SO₂,
- CaO(001) surface,
- adsorption
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Influence of H2O on the adsorption of SO2 on CaO (001) surface: A DFT study

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Influence of H₂O on the adsorption of SO₂ on CaO (001) surface: A DFT study